[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate

C40H74NO8P — CID 134718648

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate (PubChem CID 134718648) has the molecular formula C40H74NO8P and a molecular weight of 728.00 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate
• PubChem CID: 134718648
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,21,23,38H,3-9,11,13-15,17,19-20,22,24-37,41H2,1-2H3,(H,44,45)/b12-10+,18-16+,23-21+/t38-/m1/s1
• InChIKey: ALSVJIXVTKWXOV-KGRCHOBYSA-N
• XLogP: 10.99
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate (CID 134718648) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

The InChIKey is ALSVJIXVTKWXOV-KGRCHOBYSA-N. The full InChI is InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,21,23,38H,3-9,11,13-15,17,19-20,22,24-37,41H2,1-2H3,(H,44,45)/b12-10+,18-16+,23-21+/t38-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate has a molecular weight of 728.00 g/mol, XLogP of 10.99, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate is sourced from PubChem (CID 134718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).